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DOE OSTI2020

Materials Data on Tm(FeO2)2 by Materials Project

TmFe2O4 is Aluminum carbonitride-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Tm3+ is bonded to six equivalent O2- atoms to form TmO6 octahedra that share corners with six equivalent FeO5 trigonal bipyramids and edges with six equivalent TmO6 octahedra. All Tm–O bond lengths are 2.26 Å. Fe+2.50+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with three equivalent TmO6 octahedra, corners with six equivalent FeO5 trigonal bipyramids, and edges with three equivalent FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 63°. There are a spread of Fe–O bond distances ranging from 1.99–2.18 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Fe+2.50+ atoms to form OFe4 trigonal pyramids that share corners with four equivalent OTm3Fe tetrahedra, corners with six equivalent OFe4 trigonal pyramids, and edges with three equivalent OFe4 trigonal pyramids. In the second O2- site, O2- is bonded to three equivalent Tm3+ and one Fe+2.50+ atom to form OTm3Fe tetrahedra that share corners with nine equivalent OTm3Fe tetrahedra, corners with four equivalent OFe4 trigonal pyramids, and edges with three equivalent OTm3Fe tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(FeO2)2 by Materials Project

MgFe2O4 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Mg2+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.04–2.70 Å. Fe3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. There are a spread of Fe–O bond distances ranging from 1.98–2.09 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Mg2+ and three equivalent Fe3+ atoms to form distorted OMg2Fe3 trigonal bipyramids that share corners with five equivalent OMg2Fe2 tetrahedra, corners with two equivalent OMg2Fe3 trigonal bipyramids, an edgeedge with one OMg2Fe2 tetrahedra, and edges with five equivalent OMg2Fe3 trigonal bipyramids. In the second O2- site, O2- is bonded in a distorted square co-planar geometry to two equivalent Mg2+ and four equivalent Fe3+ atoms. In the third O2- site, O2- is bonded to two equivalent Mg2+ and two equivalent Fe3+ atoms to form OMg2Fe2 tetrahedra that share corners with two equivalent OMg2Fe2 tetrahedra, corners with ten equivalent OMg2Fe3 trigonal bipyramids, and edges with two equivalent OMg2Fe3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu(FeO2)2 by Materials Project

LuFe2O4 is Aluminum carbonitride-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Lu3+ is bonded to six equivalent O2- atoms to form distorted LuO6 octahedra that share corners with six equivalent FeO5 trigonal bipyramids and edges with six equivalent LuO6 octahedra. There are four shorter (2.24 Å) and two longer (2.26 Å) Lu–O bond lengths. Fe+2.50+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with three equivalent LuO6 octahedra, corners with six equivalent FeO5 trigonal bipyramids, and edges with three equivalent FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 63°. There are a spread of Fe–O bond distances ranging from 2.00–2.18 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Fe+2.50+ atoms to form OFe4 trigonal pyramids that share corners with four equivalent OLu3Fe tetrahedra, corners with six equivalent OFe4 trigonal pyramids, and edges with three equivalent OFe4 trigonal pyramids. In the second O2- site, O2- is bonded to three equivalent Lu3+ and one Fe+2.50+ atom to form OLu3Fe tetrahedra that share corners with nine equivalent OLu3Fe tetrahedra, corners with four equivalent OFe4 trigonal pyramids, and edges with three equivalent OLu3Fe tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y(FeO2)2 by Materials Project

YFe2O4 is Spinel structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Y3+ is bonded to four O2- atoms to form YO4 tetrahedra that share corners with twelve FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are one shorter (2.11 Å) and three longer (2.16 Å) Y–O bond lengths. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent YO4 tetrahedra and edges with six FeO6 octahedra. All Fe–O bond lengths are 2.14 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with six equivalent YO4 tetrahedra and edges with six equivalent FeO6 octahedra. All Fe–O bond lengths are 2.08 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Y3+ and three Fe+2.50+ atoms to form a mixture of distorted corner and edge-sharing OYFe3 trigonal pyramids. In the second O2- site, O2- is bonded to one Y3+ and three equivalent Fe+2.50+ atoms to form a mixture of distorted corner and edge-sharing OYFe3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Be(FeO2)2 by Materials Project

BeFe2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Be2+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.52 Å) and two longer (1.56 Å) Be–O bond length. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Fe–O bond distances ranging from 1.97–2.13 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Fe–O bond distances ranging from 2.05–2.09 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Fe3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Be2+ and two equivalent Fe3+ atoms. In the third O2- site, O2- is bonded to one Be2+ and three Fe3+ atoms to form distorted corner-sharing OBeFe3 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Be2+ and three Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd(FeO2)2 by Materials Project

CdFe2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Fe–O bond distances ranging from 2.01–2.09 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Fe–O bond distances ranging from 2.01–2.09 Å. Cd2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cd–O bond distances ranging from 2.39–2.65 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Fe3+ and two equivalent Cd2+ atoms to form distorted edge-sharing OCd2Fe3 square pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Fe3+ and two equivalent Cd2+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Fe3+ and two equivalent Cd2+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Fe3+ and two equivalent Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(FeO2)2 by Materials Project

ZnFe2O4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six equivalent FeO6 octahedra and corners with six equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There is two shorter (1.92 Å) and two longer (1.94 Å) Fe–O bond length. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent FeO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four equivalent ZnO6 octahedra. There are two shorter (2.03 Å) and four longer (2.06 Å) Fe–O bond lengths. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six equivalent FeO4 tetrahedra, edges with two equivalent ZnO6 octahedra, and edges with four equivalent FeO6 octahedra. There are four shorter (2.10 Å) and two longer (2.16 Å) Zn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two equivalent Zn2+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(FeO2)2 by Materials Project

MgFe2O4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent FeO4 tetrahedra, edges with two equivalent MgO6 octahedra, and edges with four equivalent FeO6 octahedra. There are four shorter (2.09 Å) and two longer (2.10 Å) Mg–O bond lengths. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six equivalent MgO6 octahedra and corners with six equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There is two shorter (1.91 Å) and two longer (1.97 Å) Fe–O bond length. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent FeO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four equivalent MgO6 octahedra. There are two shorter (2.04 Å) and four longer (2.07 Å) Fe–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Fe3+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mg2+ and two Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti(FeO2)2 by Materials Project

Fe2TiO4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent FeO4 tetrahedra, edges with two equivalent TiO6 octahedra, and edges with four equivalent FeO6 octahedra. There is two shorter (1.97 Å) and four longer (2.02 Å) Ti–O bond length. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six equivalent TiO6 octahedra and corners with six equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–62°. There are two shorter (2.03 Å) and two longer (2.07 Å) Fe–O bond lengths. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent FeO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four equivalent TiO6 octahedra. There are four shorter (2.13 Å) and two longer (2.21 Å) Fe–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ti4+ and two Fe2+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ti4+ and three Fe2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(FeO2)2 by Materials Project

ZnFe2O4 is Spinel structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent ZnO4 tetrahedra and edges with six FeO6 octahedra. There are two shorter (2.03 Å) and four longer (2.05 Å) Fe–O bond lengths. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent ZnO4 tetrahedra and edges with six FeO6 octahedra. There are four shorter (1.99 Å) and two longer (2.01 Å) Fe–O bond lengths. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent ZnO4 tetrahedra and edges with six FeO6 octahedra. There are two shorter (2.02 Å) and four longer (2.05 Å) Fe–O bond lengths. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with twelve FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There is one shorter (1.97 Å) and three longer (2.01 Å) Zn–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Fe3+ and one Zn2+ atom to form a mixture of distorted corner and edge-sharing OZnFe3 trigonal pyramids. In the second O2- site, O2- is bonded to three Fe3+ and one Zn2+ atom to form a mixture of distorted corner and edge-sharing OZnFe3 trigonal pyramids. In the third O2- site, O2- is bonded to three Fe3+ and one Zn2+ atom to form a mixture of distorted corner and edge-sharing OZnFe3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(FeO2)2 by Materials Project

ZnFe2O4 is Spinel-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent ZnO6 octahedra and corners with nine equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. There is three shorter (1.94 Å) and one longer (1.99 Å) Fe–O bond length. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent FeO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, edges with two equivalent ZnO6 octahedra, and edges with four equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.11 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three equivalent ZnO6 octahedra and corners with nine equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are three shorter (1.99 Å) and one longer (2.02 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with three equivalent FeO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, and edges with six equivalent FeO6 octahedra. There are three shorter (2.11 Å) and three longer (2.13 Å) Zn–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe3+ and one Zn2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to four Fe3+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Fe3+ and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Fe3+ and two Zn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(FeO2)2 by Materials Project

CaFe2O4 is Spinel structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca2+ is bonded to four O2- atoms to form CaO4 tetrahedra that share corners with twelve FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are two shorter (2.18 Å) and two longer (2.20 Å) Ca–O bond lengths. There are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent CaO4 tetrahedra and edges with six FeO6 octahedra. There are two shorter (2.02 Å) and four longer (2.09 Å) Fe–O bond lengths. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent CaO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.05–2.08 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent CaO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.18 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent CaO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.04–2.09 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+ and three Fe3+ atoms to form a mixture of distorted corner and edge-sharing OCaFe3 tetrahedra. In the second O2- site, O2- is bonded to one Ca2+ and three Fe3+ atoms to form a mixture of distorted corner and edge-sharing OCaFe3 tetrahedra. In the third O2- site, O2- is bonded to one Ca2+ and three Fe3+ atoms to form a mixture of distorted corner and edge-sharing OCaFe3 tetrahedra. In the fourth O2- site, O2- is bonded to one Ca2+ and three Fe3+ atoms to form a mixture of distorted corner and edge-sharing OCaFe3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti(FeO2)2 by Materials Project

Fe2TiO4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent FeO6 octahedra, corners with two equivalent FeO5 square pyramids, edges with two equivalent TiO6 octahedra, edges with three equivalent FeO6 octahedra, and edges with two equivalent FeO5 square pyramids. The corner-sharing octahedra tilt angles range from 6–55°. There are a spread of Ti–O bond distances ranging from 1.90–2.09 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to five O2- atoms to form distorted FeO5 square pyramids that share corners with two equivalent TiO6 octahedra, corners with two equivalent FeO6 octahedra, edges with two equivalent TiO6 octahedra, edges with three equivalent FeO6 octahedra, and edges with two equivalent FeO5 square pyramids. The corner-sharing octahedra tilt angles range from 18–59°. There are a spread of Fe–O bond distances ranging from 2.11–2.29 Å. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with two equivalent FeO5 square pyramids, edges with two equivalent FeO6 octahedra, edges with three equivalent TiO6 octahedra, and edges with three equivalent FeO5 square pyramids. The corner-sharing octahedra tilt angles range from 6–55°. There are a spread of Fe–O bond distances ranging from 2.13–2.23 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ti4+ and four Fe2+ atoms to form a mixture of edge and corner-sharing OTiFe4 square pyramids. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ti4+ and one Fe2+ atom. In the third O2- site, O2- is bonded to two equivalent Ti4+ and three Fe2+ atoms to form OTi2Fe3 square pyramids that share corners with two equivalent OTiFe4 square pyramids and edges with five OTi2Fe3 square pyramids. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ti4+ and three Fe2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti(FeO2)2 by Materials Project

Fe2TiO4 is Spinel-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent FeO4 tetrahedra, edges with two equivalent TiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.90–2.10 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent FeO4 tetrahedra, edges with two equivalent TiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.97–2.01 Å. There are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent FeO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.11–2.20 Å. In the second Fe2+ site, Fe2+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six TiO6 octahedra and corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–66°. There are three shorter (2.04 Å) and one longer (2.06 Å) Fe–O bond lengths. In the third Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent FeO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.09–2.24 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ti4+ and three Fe2+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ti4+ and two Fe2+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ti4+ and three Fe2+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ti4+ and two Fe2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(FeO2)2 by Materials Project

MgFe2O4 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.23–2.60 Å. In the second Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.22–2.53 Å. There are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Fe–O bond distances ranging from 1.92–2.02 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–65°. There are a spread of Fe–O bond distances ranging from 1.96–2.09 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Fe–O bond distances ranging from 1.98–2.10 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–65°. There are a spread of Fe–O bond distances ranging from 1.98–2.09 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Mg2+ and three Fe3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Fe3 trigonal bipyramids. In the second O2- site, O2- is bonded to two equivalent Mg2+ and three Fe3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Fe3 trigonal bipyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Mg2+ and three Fe3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Mg2+ and three Fe3+ atoms. In the fifth O2- site, O2- is bonded to two equivalent Mg2+ and three Fe3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Fe3 trigonal bipyramids. In the sixth O2- site, O2- is bonded to two equivalent Mg2+ and three Fe3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Fe3 square pyramids. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Mg2+ and three Fe3+ atoms. In the eighth O2- site, O2- is bonded to two equivalent Mg2+ and three Fe3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Fe3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(FeO2)2 by Materials Project

MgFe2O4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.19–2.53 Å. In the second Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.20–2.53 Å. There are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–62°. There are a spread of Fe–O bond distances ranging from 1.90–2.00 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–62°. There are a spread of Fe–O bond distances ranging from 1.90–2.00 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–62°. There are a spread of Fe–O bond distances ranging from 1.90–2.01 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–62°. There are a spread of Fe–O bond distances ranging from 1.91–2.01 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Mg2+ and three Fe3+ atoms to form a mixture of distorted corner and edge-sharing OMg2Fe3 trigonal bipyramids. In the second O2- site, O2- is bonded to two equivalent Mg2+ and three Fe3+ atoms to form a mixture of distorted corner and edge-sharing OMg2Fe3 trigonal bipyramids. In the third O2- site, O2- is bonded to two equivalent Mg2+ and three equivalent Fe3+ atoms to form a mixture of distorted corner and edge-sharing OMg2Fe3 trigonal bipyramids. In the fourth O2- site, O2- is bonded to two equivalent Mg2+ and three equivalent Fe3+ atoms to form a mixture of distorted corner and edge-sharing OMg2Fe3 trigonal bipyramids. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Mg2+ and three Fe3+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two Mg2+ and three Fe3+ atoms. In the seventh O2- site, O2- is bonded to two equivalent Mg2+ and three equivalent Fe3+ atoms to form a mixture of distorted corner and edge-sharing OMg2Fe3 trigonal bipyramids. In the eighth O2- site, O2- is bonded to two equivalent Mg2+ and three equivalent Fe3+ atoms to form a mixture of distorted corner and edge-sharing OMg2Fe3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(FeO2)2 by Materials Project

ZnFe2O4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to five O2- atoms to form distorted FeO5 square pyramids that share corners with four FeO6 octahedra, corners with four ZnO5 trigonal bipyramids, edges with two equivalent FeO5 square pyramids, and an edgeedge with one ZnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 51°. There are a spread of Fe–O bond distances ranging from 1.92–2.07 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO5 square pyramids, corners with four ZnO5 trigonal bipyramids, edges with four FeO6 octahedra, and a faceface with one ZnO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.94–2.20 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO5 square pyramids, corners with four ZnO5 trigonal bipyramids, edges with four FeO6 octahedra, and a faceface with one ZnO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.95–2.20 Å. In the fourth Fe3+ site, Fe3+ is bonded to five O2- atoms to form distorted FeO5 square pyramids that share corners with four FeO6 octahedra, corners with four ZnO5 trigonal bipyramids, edges with two equivalent FeO5 square pyramids, and an edgeedge with one ZnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Fe–O bond distances ranging from 1.92–2.07 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with four FeO6 octahedra, corners with four FeO5 square pyramids, an edgeedge with one FeO5 square pyramid, edges with two equivalent ZnO5 trigonal bipyramids, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 42–59°. There are a spread of Zn–O bond distances ranging from 2.06–2.12 Å. In the second Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with four FeO6 octahedra, corners with four FeO5 square pyramids, an edgeedge with one FeO5 square pyramid, edges with two equivalent ZnO5 trigonal bipyramids, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 42–59°. There are a spread of Zn–O bond distances ranging from 2.06–2.12 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Fe3+ and one Zn2+ atom to form distorted corner-sharing OZnFe3 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the fourth O2- site, O2- is bonded to three Fe3+ and one Zn2+ atom to form distorted corner-sharing OZnFe3 tetrahedra. In the fifth O2- site, O2- is bonded in a square co-planar geometry to two equivalent Fe3+ and two equivalent Zn2+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Fe3+ and two equivalent Zn2+ atoms. In the seventh O2- site, O2- is bonded in a square co-planar geometry to two equivalent Fe3+ and two equivalent Zn2+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Fe3+ and two equivalent Zn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(FeO2)2 by Materials Project

MgFe2O4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 pentagonal pyramids that share corners with six FeO6 octahedra, edges with six FeO6 octahedra, and edges with two equivalent MgO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 3–17°. There are a spread of Mg–O bond distances ranging from 2.09–2.26 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 pentagonal pyramids that share corners with twelve FeO6 octahedra, edges with two equivalent MgO6 pentagonal pyramids, and faces with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of Mg–O bond distances ranging from 2.14–2.23 Å. There are six inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five MgO6 pentagonal pyramids, edges with six FeO6 octahedra, an edgeedge with one MgO6 pentagonal pyramid, and a faceface with one MgO6 pentagonal pyramid. There are a spread of Fe–O bond distances ranging from 2.00–2.17 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five MgO6 pentagonal pyramids, edges with six FeO6 octahedra, an edgeedge with one MgO6 pentagonal pyramid, and a faceface with one MgO6 pentagonal pyramid. There are a spread of Fe–O bond distances ranging from 2.00–2.18 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent MgO6 pentagonal pyramids, edges with six FeO6 octahedra, and edges with two equivalent MgO6 pentagonal pyramids. There are a spread of Fe–O bond distances ranging from 1.99–2.08 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent MgO6 pentagonal pyramids, edges with six FeO6 octahedra, and edges with two equivalent MgO6 pentagonal pyramids. There are a spread of Fe–O bond distances ranging from 1.99–2.08 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent MgO6 pentagonal pyramids, edges with six FeO6 octahedra, and edges with two equivalent MgO6 pentagonal pyramids. There are a spread of Fe–O bond distances ranging from 2.00–2.08 Å. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent MgO6 pentagonal pyramids, edges with six FeO6 octahedra, and edges with two equivalent MgO6 pentagonal pyramids. There are a spread of Fe–O bond distances ranging from 2.00–2.08 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Fe3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Fe3+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Fe3+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Fe3+ atoms. In the fifth O2- site, O2- is bonded to two Mg2+ and three Fe3+ atoms to form a mixture of edge and corner-sharing OMg2Fe3 trigonal bipyramids. In the sixth O2- site, O2- is bonded to two Mg2+ and three Fe3+ atoms to form a mixture of edge and corner-sharing OMg2Fe3 trigonal bipyramids. In the seventh O2- site, O2- is bonded to two Mg2+ and three Fe3+ atoms to form a mixture of edge and corner-sharing OMg2Fe3 trigonal bipyramids. In the eighth O2- site, O2- is bonded to two Mg2+ and three Fe3+ atoms to form a mixture of edge and corner-sharing OMg2Fe3 trigonal bipyramids.

36 MATERIALS SCIENCE↗